Adsorbate Thermochemistry
Accurate thermochemistry is essential in the development of predictive microkinetic mechanisms. Most adsorbate partition functions use one of two limiting cases to describe the soft modes that represent the motion of the adsorbate relative to the surface: 2D gas and 2D lattice. Our approach assumes that the six degrees of freedom that describe the translation and rotation of the adsorbate relative to the surface are coupled and anharmonic. We computed the corresponding 6D partition function using classical phase space integrals.
